(2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide

C21H18ClFN4O4 — CID 10275327

IUPAC(2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H18ClFN4O4/c1-12-14(22)8-6-10-15(12)30-20-17(23)21(26-11-25-20)31-16-9-5-4-7-13(16)18(27-29-3)19(28)24-2/h4-11H,1-3H3,(H,24,28)/b27-18+
InChIKeyVPWGKZJMAGHQMR-OVVQPSECSA-N
MW444.85 g/mol
LogP4.26
Rot. Bonds7

About (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 10275327) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID10275327
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name(2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H18ClFN4O4/c1-12-14(22)8-6-10-15(12)30-20-17(23)21(26-11-25-20)31-16-9-5-4-7-13(16)18(27-29-3)19(28)24-2/h4-11H,1-3H3,(H,24,28)/b27-18+
InChIKeyVPWGKZJMAGHQMR-OVVQPSECSA-N
XLogP4.26
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide (CID 10275327) is (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F.
What is the InChIKey of (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is VPWGKZJMAGHQMR-OVVQPSECSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c1-12-14(22)8-6-10-15(12)30-20-17(23)21(26-11-25-20)31-16-9-5-4-7-13(16)18(27-29-3)19(28)24-2/h4-11H,1-3H3,(H,24,28)/b27-18+.
What are the key properties of (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 444.85 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 10275327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).